1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one

C19H26N6O — CID 70767650

IUPAC1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)Cc2nncn2C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N6O/c1-14(2)24-13-20-21-18(24)12-22(4)11-17-15(3)23(5)25(19(17)26)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyLFIRBIGWDYWQLT-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.29
Rot. Bonds6

About 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one (PubChem CID 70767650) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one
PubChem CID70767650
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)Cc2nncn2C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N6O/c1-14(2)24-13-20-21-18(24)12-22(4)11-17-15(3)23(5)25(19(17)26)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyLFIRBIGWDYWQLT-UHFFFAOYSA-N
XLogP2.29
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one
CID 74241659
1,5-dimethyl-4-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]-2-phenylpyrazol-3-one
CID 77079144
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28953395
4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 66902810
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 56754710
N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 124754878
5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
CID 7445102
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 111440298

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one (CID 70767650) is 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one is Cc1c(CN(C)Cc2nncn2C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one?
The InChIKey is LFIRBIGWDYWQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14(2)24-13-20-21-18(24)12-22(4)11-17-15(3)23(5)25(19(17)26)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one has a molecular weight of 354.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 70767650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).